#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000252.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000252
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020650x
_journal_year                    2003
_chemical_formula_sum            'C4 H11 Cl O6 P2 Sn2'
_chemical_formula_weight         489.95
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.09(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   4.814(4)
_cell_length_b                   8.530(4)
_cell_length_c                   15.214(8)
_cell_measurement_temperature    293(2)
_cell_volume                     616.9(7)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1725
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    4.528
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             458
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0877P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                921
_reflns_number_total             1302
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C4 H11 Cl1 O6 P2 Sn2'
_cod_database_code               4000252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.29056(13) 0.00936(8) 0.60835(4) 0.0247(3) Uani 1 1 d . . .
Cl1 Cl 0.6700(8) -0.2500 0.5710(3) 0.0352(9) Uani 1 2 d S . .
P1 P 0.8387(7) 0.2500 0.6916(2) 0.0211(8) Uani 1 2 d S . .
P2 P 1.2392(7) -0.2500 0.7800(2) 0.0211(7) Uani 1 2 d S . .
O1 O 0.6984(14) 0.1010(8) 0.6525(6) 0.038(2) Uani 1 1 d . . .
O2 O 0.919(2) -0.2500 0.7841(8) 0.040(3) Uani 1 2 d S . .
O3 O 1.3226(15) -0.1015(9) 0.7375(5) 0.0331(17) Uani 1 1 d . . .
O4 O 1.1519(17) 0.2500 0.6738(6) 0.025(2) Uani 1 2 d S . .
C1 C 0.829(5) 0.2500 0.8100(13) 0.072(7) Uani 1 2 d S . .
H1A H 0.8898 0.3534 0.8315 0.108 Uiso 0.50 1 calc PR . .
H1B H 0.6327 0.2409 0.8167 0.108 Uiso 0.50 1 calc PR . .
C2 C 0.976(6) 0.143(4) 0.8691(17) 0.061(8) Uani 0.50 1 d P . .
H2A H 1.0721 0.0691 0.8367 0.092 Uiso 0.50 1 calc PR . .
H2B H 0.8466 0.0875 0.8999 0.092 Uiso 0.50 1 calc PR . .
H2C H 1.1109 0.1974 0.9114 0.092 Uiso 0.50 1 calc PR . .
C3 C 0.613(3) 0.2500 1.1045(10) 0.032(3) Uani 1 2 d S . .
H3A H 0.4102 0.2579 1.0993 0.048 Uiso 0.50 1 calc PR . .
H3B H 0.6789 0.3425 1.0769 0.048 Uiso 0.50 1 calc PR . .
C4 C 0.683(6) 0.108(3) 1.0540(18) 0.058(7) Uani 0.50 1 d P . .
H4A H 0.8549 0.0626 1.0836 0.087 Uiso 0.50 1 calc PR . .
H4B H 0.7053 0.1384 0.9947 0.087 Uiso 0.50 1 calc PR . .
H4C H 0.5336 0.0331 1.0514 0.087 Uiso 0.50 1 calc PR . .
